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Compound Detail

CHEMBL34347

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O=C(NCCCOc1ccc2nc(O)ccc2c1)N(C1CC1)[C@@H]1CCC[C@@H](O)C1

Basic Information

ChEMBL ID CHEMBL34347
Phase Preclinical
Structure Type MOL
InChI Key LGEFUULZFBKJPS-QZTJIDSGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
3.19
ALogP
5
HBA
3
HBD
94.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3O4
MW 399.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
IC50 5.55 5.55 2800.0 1
Unchecked
CHEMBL612545
IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
9873372 10.1016/s0960-894x(98)00246-7 Unchecked 1
9873372 10.1016/s0960-894x(98)00246-7 Oryctolagus cuniculus 1
9873372 10.1016/s0960-894x(98)00246-7 Mus musculus 1
9873372 10.1016/s0960-894x(98)00246-7 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine